N-[(4-butoxyphenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide

C24H28N2O6S — CID 53000141

IUPACN-[(4-butoxyphenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
SMILESCCCCOc1ccc(CNC(=O)CN2C(=O)C(C)=C(c3ccc(OC)cc3)S2(=O)=O)cc1
InChIInChI=1S/C24H28N2O6S/c1-4-5-14-32-21-10-6-18(7-11-21)15-25-22(27)16-26-24(28)17(2)23(33(26,29)30)19-8-12-20(31-3)13-9-19/h6-13H,4-5,14-16H2,1-3H3,(H,25,27)
InChIKeyFLXIERLIOKZBEE-UHFFFAOYSA-N
MW472.56 g/mol
LogP3.09
Rot. Bonds10

About N-[(4-butoxyphenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide

N-[(4-butoxyphenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide (PubChem CID 53000141) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
PubChem CID53000141
Molecular FormulaC24H28N2O6S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC NameN-[(4-butoxyphenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
SMILESCCCCOc1ccc(CNC(=O)CN2C(=O)C(C)=C(c3ccc(OC)cc3)S2(=O)=O)cc1
InChIInChI=1S/C24H28N2O6S/c1-4-5-14-32-21-10-6-18(7-11-21)15-25-22(27)16-26-24(28)17(2)23(33(26,29)30)19-8-12-20(31-3)13-9-19/h6-13H,4-5,14-16H2,1-3H3,(H,25,27)
InChIKeyFLXIERLIOKZBEE-UHFFFAOYSA-N
XLogP3.09
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromophenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
CID 53000135
N-(2,4-dimethoxyphenyl)-2-[5-(4-ethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
CID 53000195
2-[2-(4-methoxyphenoxy)ethylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 108997186
N'-(4-butoxyphenyl)-N-[(4-methoxyphenyl)methyl]oxamide
CID 2194197
N-[(4-methoxyphenyl)methyl]pentanamide
CID 2169969
2-[4-ethyl-5-(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]-N-(3-methylbutyl)acetamide
CID 53000247
N-(4-bromophenyl)-2-[4-ethyl-5-(4-methoxyphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
CID 53000257
N-cyclohexyl-2-[5-(4-ethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
CID 53000220
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 51080554
2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
CID 142729709
N-[(4-methoxyphenyl)methyl]-4-phenoxybutanamide
CID 2569863
N-[2-(4-methoxyphenoxy)ethyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 108518165

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide?
The IUPAC name of N-[(4-butoxyphenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide (CID 53000141) is N-[(4-butoxyphenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide is CCCCOc1ccc(CNC(=O)CN2C(=O)C(C)=C(c3ccc(OC)cc3)S2(=O)=O)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide?
The InChIKey is FLXIERLIOKZBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6S/c1-4-5-14-32-21-10-6-18(7-11-21)15-25-22(27)16-26-24(28)17(2)23(33(26,29)30)19-8-12-20(31-3)13-9-19/h6-13H,4-5,14-16H2,1-3H3,(H,25,27).
What are the key properties of N-[(4-butoxyphenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide?
N-[(4-butoxyphenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide has a molecular weight of 472.56 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]-2-[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide is sourced from PubChem (CID 53000141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).